3-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 826674
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1(nc2c(s1)cccc2)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H25N3O2S/c1-15-8-10-17(26-15)13-22-20(25)11-9-16-5-4-12-24(14-16)21-23-18-6-2-3-7-19(18)27-21/h2-3,6-8,10,16H,4-5,9,11-14H2,1H3,(H,22,25)
• InChIKey: RGNWQTDJHJJJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.8119955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.090549
• LogD (pH = 7.4): 4.0910087
• Log P: 4.091015
• 摩尔折射率: 107.3837 cm^3
• 极化性: 42.021793 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -6.15
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6